3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid

C8H4BrF2NO3 — CID 130501693

IUPAC3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)c1cncc(Br)c1
InChIInChI=1S/C8H4BrF2NO3/c9-5-1-4(2-12-3-5)6(13)8(10,11)7(14)15/h1-3H,(H,14,15)
InChIKeyKDWRWOPMLMNFCI-UHFFFAOYSA-N
MW280.02 g/mol
LogP1.75
Rot. Bonds3

About 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid

3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid (PubChem CID 130501693) has the molecular formula C8H4BrF2NO3 and a molecular weight of 280.02 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid
PubChem CID130501693
Molecular FormulaC8H4BrF2NO3
Molecular Weight280.02 g/mol
Exact Mass278.93
IUPAC Name3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)c1cncc(Br)c1
InChIInChI=1S/C8H4BrF2NO3/c9-5-1-4(2-12-3-5)6(13)8(10,11)7(14)15/h1-3H,(H,14,15)
InChIKeyKDWRWOPMLMNFCI-UHFFFAOYSA-N
XLogP1.75
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.02
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-bromonicotinoylacetate
CID 2736828
5-Bromo-2-trifluoromethyl-3-pyridinecarboxylic acid
CID 10945498
3-(5-Bromopyridin-3-yl)propanoic acid
CID 45158840
1-(5-Bromopyridin-3-yl)-2,2,2-trifluoroethan-1-one
CID 70700344
3-(5-Bromopyridin-3-yl)propanoic acid hydrochloride
CID 71758122
5-Bromo-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 129958346
3-Oxo-3-(pyridin-3-yl)propanoic acid
CID 17908864
4,4,4-Trifluoro-3-hydroxy-1-pyridin-3-yl-3-(trifluoromethyl)butan-1-one
CID 293484
3-(5-Fluoro-3-pyridinyl)-3-oxopropanoic acid
CID 20031434
2-Methyl-3-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 53406095
1-(5-Bromo-2-fluoropyridin-3-yl)propan-1-one
CID 59824984
3-Oxo-3-[4-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 68088004

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid (CID 130501693) is 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid is O=C(O)C(F)(F)C(=O)c1cncc(Br)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid?
The InChIKey is KDWRWOPMLMNFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NO3/c9-5-1-4(2-12-3-5)6(13)8(10,11)7(14)15/h1-3H,(H,14,15).
What are the key properties of 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid?
3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid has a molecular weight of 280.02 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-2,2-difluoro-3-oxopropanoic acid is sourced from PubChem (CID 130501693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).